[(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C20H23N9O — CID 142497992

IUPAC[(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cn(C4CC4)cn3)cn2)c2cccn2n1
InChIInChI=1S/C20H23N9O/c30-11-15-3-1-7-28(15)20-24-19(16-4-2-8-29(16)25-20)23-17-9-27(12-21-17)18-10-26(13-22-18)14-5-6-14/h2,4,8-10,12-15,30H,1,3,5-7,11H2,(H,23,24,25)/t15-/m0/s1
InChIKeyAHXCQPHEWTXGSK-HNNXBMFYSA-N
MW405.47 g/mol
LogP2.15
Rot. Bonds6

About [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142497992) has the molecular formula C20H23N9O and a molecular weight of 405.47 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142497992
Molecular FormulaC20H23N9O
Molecular Weight405.47 g/mol
Exact Mass405.20
IUPAC Name[(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cn(C4CC4)cn3)cn2)c2cccn2n1
InChIInChI=1S/C20H23N9O/c30-11-15-3-1-7-28(15)20-24-19(16-4-2-8-29(16)25-20)23-17-9-27(12-21-17)18-10-26(13-22-18)14-5-6-14/h2,4,8-10,12-15,30H,1,3,5-7,11H2,(H,23,24,25)/t15-/m0/s1
InChIKeyAHXCQPHEWTXGSK-HNNXBMFYSA-N
XLogP2.15
TPSA101.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142497992) is [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3cn(C4CC4)cn3)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is AHXCQPHEWTXGSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N9O/c30-11-15-3-1-7-28(15)20-24-19(16-4-2-8-29(16)25-20)23-17-9-27(12-21-17)18-10-26(13-22-18)14-5-6-14/h2,4,8-10,12-15,30H,1,3,5-7,11H2,(H,23,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 405.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(1-cyclopropylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142497992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).